sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate

C7H16NNaO4S — CID 58719274

IUPACsodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate
SMILESCN(C)CCOCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H17NO4S.Na/c1-8(2)4-6-12-5-3-7-13(9,10)11;/h3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyCWBGQNGXVJYJEG-UHFFFAOYSA-M
MW233.26 g/mol
LogP-3.50
Rot. Bonds7

About sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate

sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate (PubChem CID 58719274) has the molecular formula C7H16NNaO4S and a molecular weight of 233.26 g/mol. Its IUPAC name is sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate
PubChem CID58719274
Molecular FormulaC7H16NNaO4S
Molecular Weight233.26 g/mol
Exact Mass233.07
IUPAC Namesodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate
SMILESCN(C)CCOCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H17NO4S.Na/c1-8(2)4-6-12-5-3-7-13(9,10)11;/h3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyCWBGQNGXVJYJEG-UHFFFAOYSA-M
XLogP-3.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium morpholinopropane-sulfonate
CID 89971009
2-Ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate
CID 139947474
2-(1-Fluoro-2-sulfoethoxy)ethyl-trimethylazanium
CID 175088108
N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt
CID 4114056
Sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate
CID 20612926
4-[2-(Dimethylamino)ethoxy]butane-1-sulfonic acid
CID 20612927
Sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
CID 20751067
4-[2-[2-[2-[2-(Dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 20751068
Sodium;3-morpholin-4-ylpropane-1-sulfonate;hydrate
CID 43833364
2-[Dimethyl(2-propan-2-yloxyethyl)azaniumyl]ethanesulfonate
CID 57626797
Dimethyl-(2-propan-2-yloxyethyl)-(2-sulfoethyl)azanium
CID 57626798
N,N-bis(2-methoxyethyl)propane-2-sulfonamide
CID 58603338

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate?
The IUPAC name of sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate (CID 58719274) is sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate?
The canonical SMILES for sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate is CN(C)CCOCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate?
The InChIKey is CWBGQNGXVJYJEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO4S.Na/c1-8(2)4-6-12-5-3-7-13(9,10)11;/h3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate?
sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate has a molecular weight of 233.26 g/mol, XLogP of -3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate is sourced from PubChem (CID 58719274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).